(2R,3R,6R)-5-[(2,3-difluorophenyl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 469418
• 分子式: C23H26F2N2O
• 平均质量: 384.4621464
• 单一同位素质量: 384.2013199
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H26F2N2O/c1-28-18-7-5-15(6-8-18)19-14-27(13-17-3-2-4-20(24)21(17)25)22-16-9-11-26(12-10-16)23(19)22/h2-8,16,19,22-23H,9-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: WBZCTFLGBAAESB-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(2,3-difluorophenyl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(2,3-difluorophenyl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2,3-difluorobenzyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57258624
• LogD (pH = 7.4): 2.1973898
• Log P: 3.9793537
• 摩尔折射率: 106.545 cm^3
• 极化性: 40.94335 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.07
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4